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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Thu May 15 2025
Journal Name
Chemchemtech
SYNTHESIS, CHARACTERIZATION AND SCREENING OF ANTIMICROBIAL ACTIVITY FOR SOME NEW SCHIFF BASES AND THIAZOLIDINONE DERIVATIVES DERIVED FROM AROMATIC CARBOXYLIC ACID
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In this study, the antimicrobial properties of newly synthesized Schiff bases (4a-4e) and thiazolidinone compounds (5a-5e) generated from 3,5-dinitrobenzoic acid were assessed. These compounds were obtained by reacting 3,5-dinitrobenzoic acid (1) with ethanol in a few drops of concentrated H2SO4 to produce the ester (2). The acid hydrazide (3), which was produced by treating the ester with hydrazine hydrate, reacted with the proper aldehydes, including 4-bromobenzaldehyde, 4-chlorobenzaldehyde, 4-hydroxybenzaldehyde, 4-methoxybenzaldehyde, and 4-hydroxy-3-methoxybenzaldehyde, respectively, to form Schiff bases (4a-4e). The thiazolidinone compounds (5a-5e) were produced by the cyclocondensation reaction of compounds (4a-4e) with thio

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Publication Date
Thu May 15 2025
Journal Name
Chemchemtech
SYNTHESIS, CHARACTERIZATION AND SCREENING OF ANTIMICROBIAL ACTIVITY FOR SOME NEW SCHIFF BASES AND THIAZOLIDINONE DERIVATIVES DERIVED FROM AROMATIC CARBOXYLIC ACID
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In this study, the antimicrobial properties of newly synthesized Schiff bases (4a-4e) and thiazolidinone compounds (5a-5e) generated from 3,5-dinitrobenzoic acid were assessed. These compounds were obtained by reacting 3,5-dinitrobenzoic acid (1) with ethanol in a few drops of concentrated H2SO4 to produce the ester (2). The acid hydrazide (3), which was produced by treating the ester with hydrazine hydrate, reacted with the proper aldehydes, including 4-bromobenzaldehyde, 4-chlorobenzaldehyde, 4-hydroxybenzaldehyde, 4-methoxybenzaldehyde, and 4-hydroxy-3-methoxybenzaldehyde, respectively, to form Schiff bases (4a-4e). The thiazolidinone compounds (5a-5e) were produced by the cyclocondensation reaction of compounds (4a-4e) with thio

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Publication Date
Tue Dec 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of BTX Aromatic from Reformate by 13X Molecular Sieve
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This work deals with separation of the aromatic hydrocarbons benzene, toluene, and xylene (BTX) from reformate. The separation was examined using adsorption by molecular sieve zeolite 13X in a fixed bed process. The concentration of aromatic hydrocarbons in the influent and effluent streams was measured using gas chromatography. The effect of flow rate and bed length of adsorbent on the adsorption of multicomponent hydrocarbons and adsorption capacity of molecular sieve was studied. The tendency of aromatic hydrocarbons adsorption from reformate is in the order: benzene >toluene>xylenes.

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Publication Date
Mon Oct 02 2023
Journal Name
Journal Of Polymer Research
Morphological study of porous aromatic schiff bases as a highly effective carbon dioxide storages
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Carbon dioxide (CO2) capture and storage is a critical issue for mitigating climate change. Porous aromatic Schiff base complexes have emerged as a promising class of materials for CO2 capture due to their high surface area, porosity, and stability. In this study, we investigate the potential of Schiff base complexes as an effective media for CO2 storage. We review the synthesis and characterization of porous aromatic Schiff bases materials complexes and examine their CO2 sorption properties. We find that Schiff base complexes exhibit high CO2 adsorption capacity and selectivity, making them a promising candidate for use in carbon capture applications. Moreover, we investigate the effect of various parameters such as temperature, and pressu

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Publication Date
Thu Nov 21 2019
Journal Name
Journal Of Engineering
A Neural Networks based Predictive Voltage-Tracking Controller Design for Proton Exchange Membrane Fuel Cell Model
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In this work, a new development of predictive voltage-tracking control algorithm for Proton Exchange Membrane Fuel Cell (PEMFCs) model, using a neural network technique based on-line auto-tuning intelligent algorithm was proposed. The aim of proposed robust feedback nonlinear neural predictive voltage controller is to find precisely and quickly the optimal hydrogen partial pressure action to control the stack terminal voltage of the (PEMFC) model for N-step ahead prediction. The Chaotic Particle Swarm Optimization (CPSO) implemented as a stable and robust on-line auto-tune algorithm to find the optimal weights for the proposed predictive neural network controller to improve system performance in terms of fast-tracking de

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Publication Date
Fri Nov 15 2024
Journal Name
Iraqi Journal Of Science
Stellar Thermonuclear Reaction Rates of Proton Radiative Capture by Closed Light Shell Isotopes
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Light isotopes, especially closed shell nuclei, have significance in thermonuclear reactions of the Carbon-Nitrogen-Oxygen (CNO) cycle in stars. In this research, 12C(p, γ) 13N and 14N(p, γ) 15O reactions have been calculated by means of Matlab codes to find the reaction rate across a temperature range of 0.006 to 10 GK using non-resonant parts, as well as the astrophysical S- factor S(E) at low energies. It was concluded that the high binding energy of 12C and 14N nuclei make the reaction less probable thus enabling other competitive processes to develop, which enhances the probability of other competitive proton reactions in the CNO cycle.

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Publication Date
Tue Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Aromatic Hydrocarbons from Lube Oil Using Different Co-Solvent
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An investigation was conducted effect of addition co- solvent on solvent extraction process for two types of a lubricating oil fraction (spindle) and (SAE-30) obtained from vacuum distillation unit of lube oil plant of Daura Refinery. In this study two types of co-solvents ( formamide and N-methyl, 2, pyrrolidone) were blended with furfural to extract aromatic hydrocarbons which are the undesirable materials in raw lubricating oil, in order to improve the viscosity index, viscosity and yield of produced lubricating oil. The studied operating condition are extraction temperature range from 70 to 110 °C for formamide and 80 to 120 °C for N-methyl, 2, pyrrolidone, solvent to oil ratio range from 1:1 to 2:1 (wt./wt.) for furfural with form

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical And Cellular Archives
QUANTITATIVE ANALYSIS OF SOME AROMATIC AMINO ACIDS BY SPECTROPHOTOMETRIC MATHEMATICAL DERIVATIZATION
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A simple UV spectrophotometric differential derivatization method was performed for the simultaneous quantification of three aromatic amino acids of tryptophan, the polar tyrosine and phenylalanine TRP, TYR and PHE respectively. The avoidance of the time and reagents consuming steps of sample preparation or analyze separation from its bulk of interferences made the approach environmentally benign, sustainable and green. The linear calibration curves of differential second derivative were built at the optimum wavelength for each analyze (218.9, 236.1 and 222.5 nm) for PHE, TRP and TYR respectively. Quantification for each analyze was in the concentration range of (1.0– 45, 0.1–20.0 and 1.0– 50.0 μg/ml) at replicates of (n=3) with a re

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Study of the proton halo structure of nuclei 23Al and 27P using the binary cluster model
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The neutron, proton, and matter densities of the ground state of the proton-rich 23Al and 27P exotic nuclei were analyzed using the binary cluster model (BCM). Two density parameterizations were used in BCM calculations namely; Gaussian (GS) and harmonic oscillator (HO) parameterizations. According to the calculated results, it found that the BCM gives a good description of the nuclear structure for above proton-rich exotic nuclei. The elastic form factors of the unstable 23Al and 27P exotic nuclei and those of their stable isotopes 27Al and 31P are studied by the plane-wave Born approximation. The main difference between the elastic form factors of unstable nuclei and the

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of Physics: Conference Series
Searching Ground State Properties of some Light Proton-Rich Nuclei Using Whittaker Wave Functions
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Abstract<p>In this work, the Whittaker wave functions were used to study the nuclear density distributions and elastic electron scattering charge form factors for proton-rich nuclei and their corresponding stable nuclei (<sup>10,8</sup>B, <sup>13,9</sup>C, <sup>14,12</sup>N and <sup>19,17</sup>F). The parameters of Whittaker’s basis were fixed to generate the experimental values of available size radii. The Whittaker basis was connected to harmonic-oscillator basis through boundary condition at match point. The nuclear shell model was opted with pure configuration for all studied nuclei to compute aforementioned studied quantities except <sup>10</sup></p> ... Show More
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